Details of the Drug

General Information of Drug (ID: DMK5QYW)

• Drug Name: BENZENEMETHANETHIOL
• Synonyms: BENZYL MERCAPTAN; Benzenemethanethiol; Phenylmethanethiol; 100-53-8; Benzylthiol; Thiobenzyl alcohol; alpha-Toluenethiol; Benzyl hydrosulfide; (Mercaptomethyl)benzene; alpha-Mercaptotoluene; Benzylhydrosulfide; alpha-Toluolthiol; Phenylmethyl mercaptan; Benzylmercaptan; Toluene-alpha-thiol; benzyl thiol; Methanethiol, phenyl-; alpha-Tolyl mercaptan; phenyl-methanethiol; USAF ex-1509; .alpha.-Toluenethiol; Toluene, alpha-mercapto-; UNII-OS34A21OBZ; NSC 41897; benzyl-MERCAPTAN; .alpha.-Toluolthiol; FEMA No. 2147; CCRIS 9

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 124.21
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C7H8S
  IUPAC Name: phenylmethanethiol
  Canonical SMILES: C1=CC=C(C=C1)CS
  InChI: InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
  InChIKey: UENWRTRMUIOCKN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 7509
  ChEBI ID: CHEBI:137674
  CAS Number: 100-53-8
  TTD ID: D00GYX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

References

• [1] S-benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5126-9.